CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194899 (108087)

Formula C₉H₉NO

MW 147.18

InChIKey LXKNAUOWEJWGTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.76128

PSA 33.02

MR 42.456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.44879

PM7_Total_Energy_ev -1707.44431

PM7_Electronic_Energy_ev -8461.0198

PM7_Dipole_Debye 4.64445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 193.04

PM7_COSMO_Volue_cubic_ang 190.66

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 2.4990933668397215

OPENEYE_Name 2-(3-methoxyphenyl)acetonitrile

SMILES C(#N)Cc1cccc(c1)OC

Canonical_SMILES N#CCc1cccc(c1)OC

InChI 1/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3

InChI_3D 1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3

AuxInfo 1/0/N:8,2,3,4,9,1,5,6,7,10,11/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s1s6;t1;s7s8;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:2.5981,-.505,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;

Duplicates ChEBI194899

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194899.sdf

Formula	C₉H₉NO
MW	147.18
InChIKey	LXKNAUOWEJWGTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.76128
PSA	33.02
MR	42.456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.44879
PM7_Total_Energy_ev	-1707.44431
PM7_Electronic_Energy_ev	-8461.0198
PM7_Dipole_Debye	4.64445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	193.04
PM7_COSMO_Volue_cubic_ang	190.66
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	2.4990933668397215
OPENEYE_Name	2-(3-methoxyphenyl)acetonitrile
SMILES	C(#N)Cc1cccc(c1)OC
Canonical_SMILES	N#CCc1cccc(c1)OC
InChI	1/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
InChI_3D	1S/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1H3
AuxInfo	1/0/N:8,2,3,4,9,1,5,6,7,10,11/rA:20nCCCCCCCCCNOHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s1s6;t1;s7s8;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:2.5981,-.505,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;
Duplicates	ChEBI194899
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194899.sdf